CID 25180850

4-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

Structural Information

Molecular Formula
C10H8N2O4
SMILES
C1=CC(=CC=C1C2=NOC(=N2)CO)C(=O)O
InChI
InChI=1S/C10H8N2O4/c13-5-8-11-9(12-16-8)6-1-3-7(4-2-6)10(14)15/h1-4,13H,5H2,(H,14,15)
InChIKey
MGZAVZFKVHETRS-UHFFFAOYSA-N
Compound name
4-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.0484 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05568 144.0
[M+Na]+ 243.03762 152.9
[M-H]- 219.04112 146.9
[M+NH4]+ 238.08222 158.6
[M+K]+ 259.01156 151.2
[M+H-H2O]+ 203.04566 136.5
[M+HCOO]- 265.04660 163.9
[M+CH3COO]- 279.06225 181.0
[M+Na-2H]- 241.02307 148.8
[M]+ 220.04785 145.5
[M]- 220.04895 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.